[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate

C67H111N5O10 — CID 178056654

IUPAC[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCC(=O)N[C@@H](CCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C67H111N5O10/c1-5-9-13-17-20-34-46-58(44-32-15-11-7-3)63(75)79-52-38-24-19-22-36-48-61(73)70-60(62(74)68-50-37-23-25-39-53-80-64(76)59(45-33-16-12-8-4)47-35-21-18-14-10-6-2)49-51-69-65(71-66(77)81-54-56-40-28-26-29-41-56)72-67(78)82-55-57-42-30-27-31-43-57/h26-31,40-43,58-60H,5-25,32-39,44-55H2,1-4H3,(H,68,74)(H,70,73)(H2,69,71,72,77,78)/t58?,59?,60-/m0/s1
InChIKeyNARFYMPONSKBLU-AYMZASOTSA-N
MW1146.65 g/mol
LogP15.85
Rot. Bonds50

About [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate

[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate (PubChem CID 178056654) has the molecular formula C67H111N5O10 and a molecular weight of 1146.65 g/mol. Its IUPAC name is [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate
PubChem CID178056654
Molecular FormulaC67H111N5O10
Molecular Weight1146.65 g/mol
Exact Mass1145.83
IUPAC Name[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCC(=O)N[C@@H](CCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C67H111N5O10/c1-5-9-13-17-20-34-46-58(44-32-15-11-7-3)63(75)79-52-38-24-19-22-36-48-61(73)70-60(62(74)68-50-37-23-25-39-53-80-64(76)59(45-33-16-12-8-4)47-35-21-18-14-10-6-2)49-51-69-65(71-66(77)81-54-56-40-28-26-29-41-56)72-67(78)82-55-57-42-30-27-31-43-57/h26-31,40-43,58-60H,5-25,32-39,44-55H2,1-4H3,(H,68,74)(H,70,73)(H2,69,71,72,77,78)/t58?,59?,60-/m0/s1
InChIKeyNARFYMPONSKBLU-AYMZASOTSA-N
XLogP15.85
TPSA199.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.65
LogP ≤ 515.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 178056334
[6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056342
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056332
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate
CID 178056670
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71070012
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
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benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
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Frequently Asked Questions

What is the IUPAC name of [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate?
The IUPAC name of [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate (CID 178056654) is [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate.
What is the SMILES notation for [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate?
The canonical SMILES for [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCC(=O)N[C@@H](CCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate?
The InChIKey is NARFYMPONSKBLU-AYMZASOTSA-N. The full InChI is InChI=1S/C67H111N5O10/c1-5-9-13-17-20-34-46-58(44-32-15-11-7-3)63(75)79-52-38-24-19-22-36-48-61(73)70-60(62(74)68-50-37-23-25-39-53-80-64(76)59(45-33-16-12-8-4)47-35-21-18-14-10-6-2)49-51-69-65(71-66(77)81-54-56-40-28-26-29-41-56)72-67(78)82-55-57-42-30-27-31-43-57/h26-31,40-43,58-60H,5-25,32-39,44-55H2,1-4H3,(H,68,74)(H,70,73)(H2,69,71,72,77,78)/t58?,59?,60-/m0/s1.
What are the key properties of [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate?
[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate has a molecular weight of 1146.65 g/mol, XLogP of 15.85, 50 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate is sourced from PubChem (CID 178056654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).